(1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione

C32H35N2O5- — CID 162795525

IUPAC(1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione
SMILESCC1=C(O)C(=O)[C@@H]2CC(=O)[C@@]34C(=O)N[C@@H](Cc5c[n-]c6ccccc56)[C@@H]3[C@H](C)[C@@]3(C)O[C@H]3[C@@H]4/C=C\C[C@H](C)[C@@H]12
InChIInChI=1S/C32H35N2O5/c1-15-8-7-10-21-29-31(4,39-29)17(3)26-23(12-18-14-33-22-11-6-5-9-19(18)22)34-30(38)32(21,26)24(35)13-20-25(15)16(2)27(36)28(20)37/h5-7,9-11,14-15,17,20-21,23,25-26,29,36H,8,12-13H2,1-4H3,(H,34,38)/q-1/b10-7-/t15-,17-,20+,21-,23-,25-,26-,29-,31+,32+/m0/s1
InChIKeyDHEVWDJEWSCIBH-XLFPMHHQSA-N
MW527.64 g/mol
LogP4.07
Rot. Bonds2

About (1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione

(1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione (PubChem CID 162795525) has the molecular formula C32H35N2O5- and a molecular weight of 527.64 g/mol. Its IUPAC name is (1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione.

Molecular Properties

Compound Name(1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione
PubChem CID162795525
Molecular FormulaC32H35N2O5-
Molecular Weight527.64 g/mol
Exact Mass527.26
IUPAC Name(1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione
SMILESCC1=C(O)C(=O)[C@@H]2CC(=O)[C@@]34C(=O)N[C@@H](Cc5c[n-]c6ccccc56)[C@@H]3[C@H](C)[C@@]3(C)O[C@H]3[C@@H]4/C=C\C[C@H](C)[C@@H]12
InChIInChI=1S/C32H35N2O5/c1-15-8-7-10-21-29-31(4,39-29)17(3)26-23(12-18-14-33-22-11-6-5-9-19(18)22)34-30(38)32(21,26)24(35)13-20-25(15)16(2)27(36)28(20)37/h5-7,9-11,14-15,17,20-21,23,25-26,29,36H,8,12-13H2,1-4H3,(H,34,38)/q-1/b10-7-/t15-,17-,20+,21-,23-,25-,26-,29-,31+,32+/m0/s1
InChIKeyDHEVWDJEWSCIBH-XLFPMHHQSA-N
XLogP4.07
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione?
The IUPAC name of (1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione (CID 162795525) is (1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione.
What is the SMILES notation for (1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione?
The canonical SMILES for (1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione is CC1=C(O)C(=O)[C@@H]2CC(=O)[C@@]34C(=O)N[C@@H](Cc5c[n-]c6ccccc56)[C@@H]3[C@H](C)[C@@]3(C)O[C@H]3[C@@H]4/C=C\C[C@H](C)[C@@H]12.
What is the InChIKey of (1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione?
The InChIKey is DHEVWDJEWSCIBH-XLFPMHHQSA-N. The full InChI is InChI=1S/C32H35N2O5/c1-15-8-7-10-21-29-31(4,39-29)17(3)26-23(12-18-14-33-22-11-6-5-9-19(18)22)34-30(38)32(21,26)24(35)13-20-25(15)16(2)27(36)28(20)37/h5-7,9-11,14-15,17,20-21,23,25-26,29,36H,8,12-13H2,1-4H3,(H,34,38)/q-1/b10-7-/t15-,17-,20+,21-,23-,25-,26-,29-,31+,32+/m0/s1.
What are the key properties of (1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione?
(1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione has a molecular weight of 527.64 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8R,9S,11Z,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(indol-1-id-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azapentacyclo[11.8.0.01,18.04,8.014,16]henicosa-6,11-diene-2,5,21-trione is sourced from PubChem (CID 162795525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).